| SpectraBase Spectrum ID |
8jBeH7cDv3B |
| Name |
4-Nitro-3-phenyl-butyric acid methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
223.084457899 u |
| Formula |
C11H13NO4 |
| InChI |
InChI=1S/C11H13NO4/c1-16-11(13)7-10(8-12(14)15)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3 |
| InChIKey |
ZJFQGMLHRHGKEV-UHFFFAOYSA-N |
| Molecular Weight |
223.228 g/mol |
| SMILES |
C(OC)(CC(C1=CC=CC=C1)CN(=O)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.840372 |
